缓蚀剂膜抑制腐蚀介质扩散行为的分子动力学模拟

高等学校化学学报 ›› 2010, Vol. 31 ›› Issue (3): 537.

缓蚀剂膜抑制腐蚀介质扩散行为的分子动力学模拟

刘林法, 刘金祥, 张军, 尤龙, 于立军, 乔贵民

中国石油大学物理科学与技术学院, 东营 257061

收稿日期:2009-07-22 出版日期:2010-03-10 发布日期:2010-03-10
通讯作者: 张军, 男, 博士, 主要从事分子模拟及应用方面的研究. E-mail: dynamic_zh@163.com
基金资助:
中国石油中青年创新基金(批准号: 07E1021)和山东省自然科学基金(批准号: Y2006B35)资助.

Molecular Dynamics Simulation of the Corrosive Medium Diffusion Behavior Inhibited by the Corrosion Inhibitor Membranes

LIU Lin-Fa, LIU Jin-Xiang, ZHANG Jun*, YOU Long, YU Li-Jun, QIAO Gui-Min

College of Physics Science and Technology, China University of Petroleum, Dongying 257061, China

Received:2009-07-22 Online:2010-03-10 Published:2010-03-10
Contact: ZHANG Jun. E-mail: dynamic_zh@163.com
Supported by:
中国石油中青年创新基金(批准号: 07E1021)和山东省自然科学基金(批准号: Y2006B35)资助.

摘要/Abstract

摘要：

采用分子动力学模拟方法研究了4种腐蚀介质粒子(H₂O, H₃O⁺, HS^-和Cl^-)在6种不同烷基链长的1-(2-羟乙基)-2-烷基-咪唑啉缓蚀剂膜中的扩散行为. 计算了腐蚀介质粒子在不同缓蚀剂膜中的扩散系数、膜的自由体积分数、粒子与膜的相互作用能等, 并对缓蚀剂膜抑制腐蚀介质粒子扩散行为的微观机理进行了分析. 计算结果表明, 6种缓蚀剂膜均可有效阻碍腐蚀介质粒子向金属表面的扩散, 从而达到抑制或延缓腐蚀的目的; 随烷基链长的增加, 缓蚀剂膜对腐蚀介质粒子扩散行为的抑制能力逐渐增强; 同种缓蚀剂膜对正负离子H₃O⁺, HS^-和Cl^-比对中性的H₂O分子具有更强的扩散抑制能力.

关键词: 腐蚀介质; 缓蚀剂膜; 扩散; 分子动力学模拟

Abstract:

The diffusion behavior of four corrosive media(H₂O, H₃O⁺, HS^-, and Cl^-) in membranes formed by six 1-(2-hydroxyehtyl)-2-alkyl-imidazoline compounds with various alkyl chain lengths was investigated with molecular dynamics(MD) simulation. The simulation was performed by calculation of diffusion coefficients of corrosive particles in the membranes, fractional free volumes of the membranes, and the interaction energies between particles and membranes. And the microscopic inhibition mechanism of the membranes for diffusion of corrosive particles was explored. The calculated results showed that all the membranes formed by corrosion inhibitor molecules can effectively prevent the corrosive particles from diffusing to the metal surface, and thus inhibit or delay the corrosion process. With the elongation of alkyl chain length, the inhibitor membranes showed increased capacity for prevention of diffusion of corrosive particles. While membranes formed by identical molecules showed more preferable inhibition performance for cations and anions(H₃O⁺, HS^-, and Cl^-) than that for neutral molecule(H2O).

Key words: Corrosive medium; Corrosion inhibitor membrane; Diffusion; Molecular dynamics simulation

TrendMD:

刘林法, 刘金祥, 张军, 尤龙, 于立军, 乔贵民. 缓蚀剂膜抑制腐蚀介质扩散行为的分子动力学模拟. 高等学校化学学报, 2010, 31(3): 537.

LIU Lin-Fa, LIU Jin-Xiang, ZHANG Jun*, YOU Long, YU Li-Jun, QIAO Gui-Min. Molecular Dynamics Simulation of the Corrosive Medium Diffusion Behavior Inhibited by the Corrosion Inhibitor Membranes. Chem. J. Chinese Universities, 2010, 31(3): 537.

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